CID 3008808

Chembl55390

Structural Information

Molecular Formula
C25H18ClNO4
SMILES
C1=CC(=CC(=C1)Cl)COC2=CC=CC3=C2C=CC(=C3)NC(=O)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C25H18ClNO4/c26-20-5-1-3-16(13-20)15-31-23-6-2-4-19-14-21(11-12-22(19)23)27-24(28)17-7-9-18(10-8-17)25(29)30/h1-14H,15H2,(H,27,28)(H,29,30)
InChIKey
XCAWZPZVOHCSJG-UHFFFAOYSA-N
Compound name
4-[[5-[(3-chlorophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

431.09244 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.09972 200.4
[M+Na]+ 454.08166 207.1
[M-H]- 430.08516 209.4
[M+NH4]+ 449.12626 210.1
[M+K]+ 470.05560 200.5
[M+H-H2O]+ 414.08970 190.8
[M+HCOO]- 476.09064 215.9
[M+CH3COO]- 490.10629 209.2
[M+Na-2H]- 452.06711 202.7
[M]+ 431.09189 203.8
[M]- 431.09299 203.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.